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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CHClCHCH2CH3 ((Z)-1-Chloro-1-butene)
1A' CS
1910171554
InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3/b4-3- INChIKey=DUDKKPVINWLFBI-ARJAWSKDSA-N
B3LYP/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.0757 |
-1.5577 |
0.0000 |
|
-0.2754 |
2.5806 |
0.0000 |
| H2 |
2.6876 |
-2.4654 |
0.0000 |
|
-0.7418 |
3.5709 |
0.0000 |
| H3 |
2.3330 |
-0.9728 |
0.8897 |
|
0.3588 |
2.5021 |
0.8897 |
| H4 |
2.3330 |
-0.9728 |
-0.8897 |
|
0.3588 |
2.5021 |
-0.8897 |
| C5 |
0.5791 |
-1.9265 |
0.0000 |
|
-1.3584 |
1.4838 |
0.0000 |
| H6 |
0.3533 |
-2.5458 |
-0.8796 |
|
-2.0060 |
1.6068 |
-0.8796 |
| H7 |
0.3533 |
-2.5458 |
0.8796 |
|
-2.0060 |
1.6068 |
0.8796 |
| C8 |
0.0000 |
0.5206 |
0.0000 |
|
0.4472 |
-0.2665 |
0.0000 |
| Cl9 |
-1.2538 |
1.8728 |
0.0000 |
|
0.9669 |
-2.0358 |
0.0000 |
| H10 |
1.0030 |
0.9147 |
0.0000 |
|
1.2992 |
0.3933 |
0.0000 |
| C11 |
-0.3740 |
-0.7469 |
0.0000 |
|
-0.8331 |
0.0611 |
0.0000 |
| H12 |
-1.4340 |
-0.9869 |
0.0000 |
|
-1.5819 |
-0.7266 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
C8 |
Cl9 |
H10 |
C11 |
H12 |
| C1 |
|
1.0947 |
1.0954 |
1.0954 |
1.5414 |
2.1718 |
2.1718 |
2.9373 |
4.7806 |
2.6951 |
2.5804 |
3.5558 |
| H2 |
1.0947 |
| 1.7735 |
1.7735 |
2.1763 |
2.4959 |
2.4959 |
4.0174 |
5.8613 |
3.7766 |
3.5110 |
4.3788 |
| H3 |
1.0954 |
1.7735 |
| 1.7794 |
2.1857 |
3.0861 |
2.5286 |
2.9094 |
4.6641 |
2.4744 |
2.8584 |
3.8706 |
| H4 |
1.0954 |
1.7735 |
1.7794 |
| 2.1857 |
2.5286 |
3.0861 |
2.9094 |
4.6641 |
2.4744 |
2.8584 |
3.8706 |
| C5 |
1.5414 |
2.1763 |
2.1857 |
2.1857 |
|
1.0992 |
1.0992 |
2.5147 |
4.2184 |
2.8727 |
1.5166 |
2.2216 |
| H6 |
2.1718 |
2.4959 |
3.0861 |
2.5286 |
1.0992 |
| 1.7593 |
3.2096 |
4.7834 |
3.6292 |
2.1304 |
2.5295 |
| H7 |
2.1718 |
2.4959 |
2.5286 |
3.0861 |
1.0992 |
1.7593 |
| 3.2096 |
4.7834 |
3.6292 |
2.1304 |
2.5295 |
| C8 |
2.9373 |
4.0174 |
2.9094 |
2.9094 |
2.5147 |
3.2096 |
3.2096 |
| 1.8441 |
1.0777 |
1.3215 |
2.0806 |
| Cl9 |
4.7806 |
5.8613 |
4.6641 |
4.6641 |
4.2184 |
4.7834 |
4.7834 |
1.8441 |
| 2.4518 |
2.7635 |
2.8654 |
| H10 |
2.6951 |
3.7766 |
2.4744 |
2.4744 |
2.8727 |
3.6292 |
3.6292 |
1.0777 |
2.4518 |
| 2.1580 |
3.0911 |
| C11 |
2.5804 |
3.5110 |
2.8584 |
2.8584 |
1.5166 |
2.1304 |
2.1304 |
1.3215 |
2.7635 |
2.1580 |
|
1.0868 |
| H12 |
3.5558 |
4.3788 |
3.8706 |
3.8706 |
2.2216 |
2.5295 |
2.5295 |
2.0806 |
2.8654 |
3.0911 |
1.0868 |
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Maximum atom distance is 5.8613Å
between atoms H2 and Cl9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
C11 |
115.094 |
|
C5 |
C11 |
C8 |
124.621 |
|
Cl9 |
C8 |
C11 |
120.723 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C5 |
H6 |
109.531 |
|
C1 |
C5 |
H7 |
109.531 |
|
H2 |
C1 |
H3 |
108.150 |
|
H2 |
C1 |
H4 |
108.150 |
|
H2 |
C1 |
C5 |
110.142 |
|
H3 |
C1 |
H4 |
108.625 |
|
H3 |
C1 |
C5 |
110.842 |
|
H4 |
C1 |
C5 |
110.842 |
|
C5 |
C11 |
H12 |
116.181 |
|
H6 |
C5 |
H7 |
106.307 |
|
H6 |
C5 |
C11 |
108.003 |
|
H7 |
C5 |
C11 |
108.003 |
|
C8 |
C11 |
H12 |
119.199 |
|
Cl9 |
C8 |
H10 |
111.385 |
|
H10 |
C8 |
C11 |
127.891 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.